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- ChemComp-4W6: 7-oxo-2-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-5-propyl-4,7-dihydropyra... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4W6
NameName: 7-oxo-2-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-5-propyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile

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Chemical information

Composition
Formula: C16H19N5O2 / Number of atoms: 42 / Formula weight: 313.354 / Formal charge: 0
Others

5bww

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4W6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5BWW
History
Create componentJun 9, 2015
Initial releaseJul 1, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01CCCC3=CC(=O)n2nc(CC(=O)N1CCCC1)c(c2N3)C#N
CACTVS 3.385CCCC1=CC(=O)n2nc(CC(=O)N3CCCC3)c(C#N)c2N1
OpenEye OEToolkits 1.9.2CCCC1=CC(=O)n2c(c(c(n2)CC(=O)N3CCCC3)C#N)N1

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SMILES CANONICAL

CACTVS 3.385CCCC1=CC(=O)n2nc(CC(=O)N3CCCC3)c(C#N)c2N1
OpenEye OEToolkits 1.9.2CCCC1=CC(=O)n2c(c(c(n2)CC(=O)N3CCCC3)C#N)N1

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InChI

InChI 1.03InChI=1S/C16H19N5O2/c1-2-5-11-8-15(23)21-16(18-11)12(10-17)13(19-21)9-14(22)20-6-3-4-7-20/h8,18H,2-7,9H2,1H3

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InChIKey

InChI 1.03IBJDXQJWRXJZBH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-oxo-2-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-5-propyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
OpenEye OEToolkits 1.9.27-oxidanylidene-2-(2-oxidanylidene-2-pyrrolidin-1-yl-ethyl)-5-propyl-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

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PDB entries

Showing all 1 items

PDB-5bww:
X-RAY CRYSTAL STRUCTURE AT 1.82A RESOLUTION OF HUMAN MITOCHONDRIAL BRANCHED CHAIN AMINOTRANSFERASE (BCATM) COMPLEXED WITH A PYRROLIDINE AMIDE COMPOUND AND AN INTERNAL ALDIMINE LINKED PLP COFACTOR.

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